# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 18:58:34 2020
#   Inital geometry file: a 34 line input string
#   Ligand name: (2R)-2-hydroxypropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O)C(O)=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 DLA  DLA  '(2R)-2-hydroxypropanoic acid'  ligand  11  6  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DLA
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 DLA  O1   O  O      0  -0.614  -1.2969   0.5412  -0.8184
 DLA  O2   O  OC    -1  -0.598   0.6778  -0.2440  -1.5146
 DLA  O3   O  OH1    0  -0.703  -0.9206   0.0144   1.6423
 DLA  C1   C  C      0   0.388  -0.1691   0.0213  -0.6480
 DLA  C2   C  CH1    0  -0.073   0.1754  -0.3115   0.8203
 DLA  C3   C  CH3    0  -0.674   1.4351   0.4187   1.2674
 DLA  H2   H  HCH1   0   0.194   0.3702  -1.3930   0.8774
 DLA  H31  H  HCH3   0   0.222   1.6637   0.2010   2.3121
 DLA  H32  H  HCH3   0   0.218   2.2910   0.1108   0.6682
 DLA  H33  H  HCH3   0   0.215   1.3235   1.5007   1.1670
 DLA  HO3  H  HOH1   0   0.424  -1.5500   0.3904   0.9989

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 DLA  O1  C1   deloc   1.254  0.020  1.254
 DLA  O2  C1   deloc   1.240  0.020  1.240
 DLA  O3  C2   single  1.408  0.020  1.408
 DLA  O3  HO3  single  0.850  0.020  0.980
 DLA  C1  C2   single  1.545  0.020  1.545
 DLA  C2  C3   single  1.523  0.020  1.523
 DLA  C2  H2   single  0.970  0.020  1.090
 DLA  C3  H31  single  0.970  0.020  1.090
 DLA  C3  H32  single  0.970  0.020  1.090
 DLA  C3  H33  single  0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 DLA  HO3  O3  C2   101.91  3.000
 DLA  C2   C1  O2   117.76  3.000
 DLA  C2   C1  O1   114.79  3.000
 DLA  O2   C1  O1   127.46  3.000
 DLA  H2   C2  C3   108.04  3.000
 DLA  H2   C2  C1   107.49  3.000
 DLA  C3   C2  C1   111.12  3.000
 DLA  H2   C2  O3   109.57  3.000
 DLA  C3   C2  O3   111.18  3.000
 DLA  C1   C2  O3   109.36  3.000
 DLA  H33  C3  H32  108.04  3.000
 DLA  H33  C3  H31  107.88  3.000
 DLA  H32  C3  H31  107.79  3.000
 DLA  H33  C3  C2   111.31  3.000
 DLA  H32  C3  C2   110.66  3.000
 DLA  H31  C3  C2   111.02  3.000

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 DLA  chir_01  C2  O3  C1  C3  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 DLA  plan-1  O1  0.020
 DLA  plan-1  O2  0.020
 DLA  plan-1  C1  0.020
 DLA  plan-1  C2  0.020

